PC-Compounds ::= { { id { id cid 442393 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, element { c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15 }, aid2 { 2, 3, 5, 10, 4, 8, 16, 7, 17, 18, 6, 19, 20, 9, 21, 22, 7, 12, 23, 24, 25, 11, 13, 11, 26, 27, 28, 29, 30, 31, 32, 14, 15, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 5, below 10, parity clockwise, type tetrahedral }, tetrahedral { center 2, above 1, top 4, bottom 8, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 7, bottom 12, below 23, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -9861, 10, -4 }, { -652, 10, -3 }, { 1072, 10, -4 }, { 766, 10, -3 }, { -23539, 10, -4 }, { 18284, 10, -4 }, { 15272, 10, -4 }, { -17844, 10, -4 }, { -34857, 10, -4 }, { -10642, 10, -4 }, { -31207, 10, -4 }, { 31929, 10, -4 }, { -16667, 10, -4 }, { 41722, 10, -4 }, { 35199, 10, -4 }, { -6303, 10, -4 }, { -776, 10, -4 }, { 514, 10, -4 }, { 812, 10, -3 }, { 9801, 10, -4 }, { -22586, 10, -4 }, { -26381, 10, -4 }, { 17957, 10, -4 }, { 22389, 10, -4 }, { 16625, 10, -4 }, { -43857, 10, -4 }, { -37455, 10, -4 }, { -13184, 10, -4 }, { -18229, 10, -4 }, { -1178, 10, -4 }, { -30689, 10, -4 }, { -3922, 10, -3 }, { -7221, 10, -4 }, { -25264, 10, -4 }, { 37945, 10, -4 }, { 43339, 10, -4 }, { 51456, 10, -4 }, { 4513, 10, -3 }, { 28163, 10, -4 } }, y { { -9941, 10, -4 }, { 4296, 10, -4 }, { -19856, 10, -4 }, { 8808, 10, -4 }, { -14492, 10, -4 }, { -1252, 10, -4 }, { -15442, 10, -4 }, { 13975, 10, -4 }, { -4467, 10, -4 }, { -10266, 10, -4 }, { 9652, 10, -4 }, { 315, 10, -3 }, { 25353, 10, -4 }, { 6133, 10, -4 }, { 435, 10, -3 }, { 3618, 10, -4 }, { -29826, 10, -4 }, { -20978, 10, -4 }, { 10279, 10, -4 }, { 18584, 10, -4 }, { -15914, 10, -4 }, { -24248, 10, -4 }, { -149, 10, -3 }, { -22497, 10, -4 }, { -16301, 10, -4 }, { -7782, 10, -4 }, { -4352, 10, -4 }, { -20332, 10, -4 }, { -3442, 10, -4 }, { -7501, 10, -4 }, { 9925, 10, -4 }, { 16545, 10, -4 }, { 28661, 10, -4 }, { 31721, 10, -4 }, { 14185, 10, -4 }, { -2761, 10, -4 }, { 9279, 10, -4 }, { 7551, 10, -4 }, { 2204, 10, -4 } }, z { { -1411, 10, -4 }, { 4049, 10, -4 }, { 332, 10, -3 }, { -15, 10, -4 }, { 442, 10, -3 }, { 4663, 10, -4 }, { -289, 10, -4 }, { 903, 10, -4 }, { 1911, 10, -4 }, { -16879, 10, -4 }, { 6485, 10, -4 }, { 316, 10, -4 }, { -6116, 10, -4 }, { 11278, 10, -4 }, { -12637, 10, -4 }, { 15047, 10, -4 }, { -875, 10, -4 }, { 14232, 10, -4 }, { -10871, 10, -4 }, { 4524, 10, -4 }, { 1527, 10, -3 }, { 281, 10, -4 }, { 1565, 10, -3 }, { 4195, 10, -4 }, { -11131, 10, -4 }, { 7224, 10, -4 }, { -8739, 10, -4 }, { -20399, 10, -4 }, { -20823, 10, -4 }, { -21606, 10, -4 }, { 17443, 10, -4 }, { 3566, 10, -4 }, { -10264, 10, -4 }, { -7937, 10, -4 }, { 17664, 10, -4 }, { 17456, 10, -4 }, { 7366, 10, -4 }, { -15625, 10, -4 }, { -20605, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0006C01900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 34002, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10163, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18339359647976295456", "10922523 26 18272939301920526574", "11132069 177 18413110575730524241", "11206711 2 18411978078732855021", "11715629 250 18273209798892165590", "12186901 62 18340221703794533732", "12932764 1 17989201560286714458", "13024252 1 17894623781973521903", "13140716 1 18121500412472472097", "13214271 11 18339639044183605499", "13221675 6 18411138047543697626", "13380535 21 18340780225436316306", "13380535 76 18409729547368475235", "13538477 17 17968661635128879226", "13581323 91 18408319995284350560", "14614273 12 18335693910526830669", "15219456 202 17847066571235558670", "15309172 13 17775573017904102431", "15536298 74 18271246015354076082", "15775835 57 18343587308786889977", "16945 1 18409450288863557243", "18186145 218 17988368078928069112", "18981168 100 17897440597313930454", "19786989 88 16773798112782193150", "200 152 13406790051490717497", "20510252 161 18343302569677538032", "20511035 2 17692791719229884323", "20525323 117 18411408518851171122", "20645477 56 18060415854865781296", "20871998 184 18272373096207743463", "21296965 12 18341892927151186685", "21486144 27 17203608220270600312", "21501502 16 18266459806741257987", "21524375 3 18412544280156146626", "22802520 49 18058744498254417678", "2306618 200 17458887301999522428", "2334 1 17762056940222159225", "23402539 116 18268134517284489870", "23463225 33 18261109634763359138", "23557571 272 18199207203034034591", "23559900 14 18264773164494502390", "2748010 2 18194405489473096647", "296302 2 16008754636135345559", "43471831 8 18334856095430496403", "474 4 16735811218994182612", "528886 8 18410007762496468451", "53812653 166 18272928328099724328", "53812653 8 18334299794418160710", "57177213 63 18187934940832167954", "69090 78 17632573872479092566", "7364860 26 18126848192628911954", "77492 1 17603868935703782580", "81228 2 18054498377263064586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30869, 10, -2 }, { 61, 10, -1 }, { 206, 10, -2 }, { 11, 10, -1 }, { 402, 10, -2 }, { 29, 10, -2 }, { -34, 10, -2 }, { 142, 10, -2 }, { 91, 10, -2 }, { -118, 10, -2 }, { -17, 10, -2 }, { 38, 10, -2 }, { -4, 10, -2 }, { 7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 629057, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1786, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "11 0.14", "12 -0.28", "13 -0.3", "14 0.14", "15 -0.3", "2 0.14", "33 0.15", "34 0.15", "38 0.15", "39 0.15", "6 0.14", "8 -0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 24, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "2", "6 1 2 3 4 6 7 rings", "6 1 2 5 8 9 11 rings" } } }, count { heavy-atom 15, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }